4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

C40H36N6O8S3 — CID 99649052

IUPAC4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(N3[C@@H]4c5ccccc5N(S(=O)(=O)c5ccc(C)cc5)[C@H]3c3ccccc3N4S(=O)(=O)c3ccc(C)cc3)cc2)nc(OC)n1
InChIInChI=1S/C40H36N6O8S3/c1-26-13-19-30(20-14-26)56(49,50)45-34-11-7-5-9-32(34)39-44(28-17-23-29(24-18-28)55(47,48)43-36-25-37(53-3)42-40(41-36)54-4)38(45)33-10-6-8-12-35(33)46(39)57(51,52)31-21-15-27(2)16-22-31/h5-25,38-39H,1-4H3,(H,41,42,43)/t38-,39-/m0/s1
InChIKeyJYRRXMLVMDRTSN-YDAXCOIMSA-N
MW824.96 g/mol
LogP6.53
Rot. Bonds10

About 4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (PubChem CID 99649052) has the molecular formula C40H36N6O8S3 and a molecular weight of 824.96 g/mol. Its IUPAC name is 4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
PubChem CID99649052
Molecular FormulaC40H36N6O8S3
Molecular Weight824.96 g/mol
Exact Mass824.18
IUPAC Name4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(N3[C@@H]4c5ccccc5N(S(=O)(=O)c5ccc(C)cc5)[C@H]3c3ccccc3N4S(=O)(=O)c3ccc(C)cc3)cc2)nc(OC)n1
InChIInChI=1S/C40H36N6O8S3/c1-26-13-19-30(20-14-26)56(49,50)45-34-11-7-5-9-32(34)39-44(28-17-23-29(24-18-28)55(47,48)43-36-25-37(53-3)42-40(41-36)54-4)38(45)33-10-6-8-12-35(33)46(39)57(51,52)31-21-15-27(2)16-22-31/h5-25,38-39H,1-4H3,(H,41,42,43)/t38-,39-/m0/s1
InChIKeyJYRRXMLVMDRTSN-YDAXCOIMSA-N
XLogP6.53
TPSA168.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.96
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide with MolForge

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Related Compounds

4-[8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 5185745
N-(2,6-dimethoxypyrimidin-4-yl)-4-(2,5-dioxopyrrol-1-yl)benzenesulfonamide
CID 1116833
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22203968
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 25044682
N-(6-methoxy-2-methylpyrimidin-4-yl)benzenesulfonamide
CID 25035779
2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid
CID 92905380
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(3-methyl-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonamide
CID 58398247
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
CID 98145604
N-(2,6-dimethoxypyrimidin-4-yl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22203987
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 4630807
N-(2,6-dimethoxypyrimidin-4-yl)-4-[(4-methylphthalazin-1-yl)amino]benzenesulfonamide
CID 25041756

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (CID 99649052) is 4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(N3[C@@H]4c5ccccc5N(S(=O)(=O)c5ccc(C)cc5)[C@H]3c3ccccc3N4S(=O)(=O)c3ccc(C)cc3)cc2)nc(OC)n1.
What is the InChIKey of 4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The InChIKey is JYRRXMLVMDRTSN-YDAXCOIMSA-N. The full InChI is InChI=1S/C40H36N6O8S3/c1-26-13-19-30(20-14-26)56(49,50)45-34-11-7-5-9-32(34)39-44(28-17-23-29(24-18-28)55(47,48)43-36-25-37(53-3)42-40(41-36)54-4)38(45)33-10-6-8-12-35(33)46(39)57(51,52)31-21-15-27(2)16-22-31/h5-25,38-39H,1-4H3,(H,41,42,43)/t38-,39-/m0/s1.
What are the key properties of 4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide has a molecular weight of 824.96 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 99649052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).